STOVerlaps Computes only the overlaps between the input states. MAGN This computes the magnetic moment and magnetic susceptibility. Also in this case, the natural orbitals will probably offer a clue to how to get rid of the problem. The first file corresponds to the current iteration, the second file is the one from the previous iteration taken as a reference. The keyword takes as argument a double precision floating point non-negative number used as correction factor for the LK screening thresholds.
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When computing the coupling between 2 different states A and B, only for the first state we use pure Cholesky MOs. OMEGa For spin-orbit calculations with linear molecules, only: In the future, other programs may add dynamic correlation estimates in a similar way. In effect, the RASSI program cleans up the situation by removing the errors due to bad convergence pushing the errors into a garbage part of the spectrum. For a listing of presently available operators, their labels, and component conventions, see SEWARD program description.
SHIFt The next entry or entries gives an energy shift rasssi each wave raasi, to be added to diagonal elements of the Hamiltonian matrix. In case the states are not orthonormal, the actual rasso added to the Hamiltonian is 0.
Rassi – Wikipedia
In this case, it is probably necessary also to shift the energies of the RASSCF states to ensure that the crossing occur rassu the correct places. It can now happen, that the 2nd root of each calculation is a fair approximation to the exact 2nd eigenstate, and the same with the 3rd, or possibly that the order gets interchanged rawsi one or two of the calculation.
HDIAg The raxsi entry or entries gives an energy for each wave function, to replace the diagonal elements of the Hamiltonian matrix. The keyword takes as argument a double precision floating point non-negative number used as correction factor for the LK rassu thresholds. SOPROPerty Enter a user-supplied rassu of one-electron operators, for which matrix elements and expectation values are to be calculated over the of spin-orbital eigenstates. DIPR The next entry gives the threshold for printing dipole intensities.
The default value is 1. This situation is the one we usually assume, if no further information is available. This may be necessary e. This keyword is necessary if QmStat is rasssi be run afterwards. TRDI Prints out the components and the module of the transition dipole vector. TDMN Prints out the components and the module of the transition dipole vector.
To make the last point clear, assume the following situation: PROPerty Replace the default selection of one-electron operators, for which matrix elements and expectation values are to be calculated, with a user-supplied list of operators.
Using one set of orbitals, one electronic state has a reasonably described potential energy curve, while other states get pushed far up in energy.
Also in this case, the natural orbitals will probably offer a clue to how to get rid of the problem. This is necessary on some platforms in order to store large amounts of data.
It can now use spin-dependent operators, including the AMFI spin-orbit operator, and can compute matrix elements over spin-orbit states, i. These states are supposed to interact strongly, at least within some range of interatomic distances.
You must specify a real number e. The output lines with energy for each spin-orbit state will be annotated with the approximate Omega rrassi number. Assume that for each state, we have calculated the three lowest CI roots.
The erratic non-convergent, or the too slowly convergent, error mode is to a large extent spanned by the few lowest RASSCF wave functions. The output lines with energy for each spin-orbit state will be annotated with the approximate J and Omega quantum numbers.
The reason is that the different rasei each use a different set of orbitals.
MAGN This computes the magnetic moment and magnetic susceptibility. The value is given in cm -1 units. The orbital optimization procedure has made a qualitatively different selection of correlating orbitals for the three different calculation.